1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate

C45H31N2O10S2+ — CID 90846330

IUPAC1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate
SMILESCOC(=O)C#C[n+]1ccc(-c2cc[n+](C#CC(=O)OC)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C27H18O6S2.C18H14N2O4/c28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33;1-23-17(21)7-13-19-9-3-15(4-10-19)16-5-11-20(12-6-16)14-8-18(22)24-2/h1-17,28H;3-6,9-12H,1-2H3/q;+2/p-1
InChIKeyWPPNUOSPFYZHQM-UHFFFAOYSA-M
MW823.88 g/mol
LogP3.59
Rot. Bonds5

About 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate

1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate (PubChem CID 90846330) has the molecular formula C45H31N2O10S2+ and a molecular weight of 823.88 g/mol. Its IUPAC name is 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate.

Molecular Properties

Compound Name1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate
PubChem CID90846330
Molecular FormulaC45H31N2O10S2+
Molecular Weight823.88 g/mol
Exact Mass823.14
IUPAC Name1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate
SMILESCOC(=O)C#C[n+]1ccc(-c2cc[n+](C#CC(=O)OC)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C27H18O6S2.C18H14N2O4/c28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33;1-23-17(21)7-13-19-9-3-15(4-10-19)16-5-11-20(12-6-16)14-8-18(22)24-2/h1-17,28H;3-6,9-12H,1-2H3/q;+2/p-1
InChIKeyWPPNUOSPFYZHQM-UHFFFAOYSA-M
XLogP3.59
TPSA168.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.88
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate?
The IUPAC name of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate (CID 90846330) is 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate.
What is the SMILES notation for 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate?
The canonical SMILES for 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate is COC(=O)C#C[n+]1ccc(-c2cc[n+](C#CC(=O)OC)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate?
The InChIKey is WPPNUOSPFYZHQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H18O6S2.C18H14N2O4/c28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33;1-23-17(21)7-13-19-9-3-15(4-10-19)16-5-11-20(12-6-16)14-8-18(22)24-2/h1-17,28H;3-6,9-12H,1-2H3/q;+2/p-1.
What are the key properties of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate?
1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate has a molecular weight of 823.88 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate is sourced from PubChem (CID 90846330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).